CID 4614221

2-chloro-4-nitrophenyl isocyanate

Structural Information

Molecular Formula

C₇H₃ClN₂O₃

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])Cl)N=C=O

InChI

InChI=1S/C7H3ClN2O3/c8-6-3-5(10(12)13)1-2-7(6)9-4-11/h1-3H

InChIKey

POLDSAUWRJCSOK-UHFFFAOYSA-N

Compound name

2-chloro-1-isocyanato-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 197.98322 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.990496	135.8
[M+Na]+	220.972438	145.2
[M-H]-	196.975944	141.2
[M+NH4]+	216.017043	155.6
[M+K]+	236.946378	138.5
[M+H-H2O]+	180.980480	135.5
[M+HCOO]-	242.981421	160.6
[M+CH3COO]-	256.997071	179.5
[M+Na-2H]-	218.957886	144.5
[M]+	197.98267142	137.7
[M]-	197.98376858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe